[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

C42H34F3N7O4RuS4 — CID 153435212

IUPAC[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCCSc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H15N3O4S2.C16H19F3N3S.CNS.Ru/c29-14-31-17-6-8-27-20(11-17)22-13-18(32-15-30)12-21(28-22)19-10-16(5-7-26-19)23-3-4-25(34-23)24-2-1-9-33-24;1-2-3-4-5-6-9-23-12-7-8-20-13(10-12)14-11-15(22-21-14)16(17,18)19;2-1-3;/h1-15H;7-8,10-11H,2-6,9H2,1H3;;/q;2*-1;+2
InChIKeyCRKGCLACEWYDOL-UHFFFAOYSA-N
MW987.11 g/mol
LogP11.57
Rot. Bonds16

About [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate

[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (PubChem CID 153435212) has the molecular formula C42H34F3N7O4RuS4 and a molecular weight of 987.11 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.

Molecular Properties

Compound Name[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
PubChem CID153435212
Molecular FormulaC42H34F3N7O4RuS4
Molecular Weight987.11 g/mol
Exact Mass987.06
IUPAC Name[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate
SMILESCCCCCCCSc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2]
InChIInChI=1S/C25H15N3O4S2.C16H19F3N3S.CNS.Ru/c29-14-31-17-6-8-27-20(11-17)22-13-18(32-15-30)12-21(28-22)19-10-16(5-7-26-19)23-3-4-25(34-23)24-2-1-9-33-24;1-2-3-4-5-6-9-23-12-7-8-20-13(10-12)14-11-15(22-21-14)16(17,18)19;2-1-3;/h1-15H;7-8,10-11H,2-6,9H2,1H3;;/q;2*-1;+2
InChIKeyCRKGCLACEWYDOL-UHFFFAOYSA-N
XLogP11.57
TPSA153.45 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.11
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The IUPAC name of [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate (CID 153435212) is [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate.
What is the SMILES notation for [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The canonical SMILES for [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is CCCCCCCSc1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.O=COc1ccnc(-c2cc(OC=O)cc(-c3cc(-c4ccc(-c5cccs5)s4)ccn3)n2)c1.[N-]=C=S.[Ru+2].
What is the InChIKey of [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
The InChIKey is CRKGCLACEWYDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3O4S2.C16H19F3N3S.CNS.Ru/c29-14-31-17-6-8-27-20(11-17)22-13-18(32-15-30)12-21(28-22)19-10-16(5-7-26-19)23-3-4-25(34-23)24-2-1-9-33-24;1-2-3-4-5-6-9-23-12-7-8-20-13(10-12)14-11-15(22-21-14)16(17,18)19;2-1-3;/h1-15H;7-8,10-11H,2-6,9H2,1H3;;/q;2*-1;+2.
What are the key properties of [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate?
[2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate has a molecular weight of 987.11 g/mol, XLogP of 11.57, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-formyloxy-6-[4-(5-thiophen-2-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate;4-heptylsulfanyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;ruthenium(2+);isothiocyanate is sourced from PubChem (CID 153435212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).